Information card for entry 7107465

Structure parameters

• Formula: C80 H120 N8 Nb2
• Calculated formula: C80 H120 N8 Nb2
• SMILES: N(c1cc(cc(c1)C)C)(CC(C)(C)C)[Nb](N(c1cc(cc(c1)C)C)CC(C)(C)C)(N(c1cc(cc(c1)C)C)CC(C)(C)C)=NC#CN=[Nb](N(c1cc(cc(c1)C)C)CC(C)(C)C)(N(c1cc(cc(c1)C)C)CC(C)(C)C)N(c1cc(cc(c1)C)C)CC(C)(C)C
• Title of publication: A highly reduced cyanogen ligand derived from cyanide reductive coupling
• Authors of publication: Alexander R. Fox; Christopher C. Cummins
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3061
• a: 20.1847 ± 0.0014 Å
• b: 20.4366 ± 0.0013 Å
• c: 20.6242 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8507.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No